N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 400719
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc(nc1)C)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C13H19N3O3/c1-4-19-12-7-18-6-11(12)16-13(17)10-5-14-9(3)15-8(10)2/h5,11-12H,4,6-7H2,1-3H3,(H,16,17)/t11-,12-/m0/s1
• InChIKey: BNKCQTMNIAGBHV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1719997
• LogD (pH = 7.4): -0.17174582
• Log P: -0.17174235
• Molar Refractivity: 70.1203 cm^3
• Polarizability: 26.671095 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -1.81
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4